Compound Detail
CHEMBL118487
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Cc1cc(-c2ccccc2)c2c(n1)C1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)[C@H](C4)[C@]3(O)C2
Basic Information
| ChEMBL ID | CHEMBL118487 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGZYSMSBROYGAI-YOLQKYPRSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
466.6
MW (Da)
4.46
ALogP
5
HBA
2
HBD
65.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.9
IC50 2 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mus musculus CHEMBL375 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| Cavia porcellus CHEMBL369 | IC50 | 8.27 | 8.27 | 5.4 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 6.9 | 6.9 | 125.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 6.81 | 6.81 | 154.0 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 6.17 | 6.17 | 677.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mus musculus | IC50 | = | 1.2 | nM | 8.92 | Inhibition of contraction (agonistic activity) of mouse vas deferens (MVD) at 1 ... | 10479286 |
| Cavia porcellus | IC50 | = | 5.4 | nM | 8.27 | Inhibition of contraction (agonistic activity) of guinea pig ileum(GPI) at 1 uM ... | 10479286 |
| Delta-type opioid receptor | Ki | = | 125.0 | nM | 6.9 | Binding affinity for Opioid receptor delta 1 was determined by inhibition of bin... | 10479286 |
| Mu-type opioid receptor | Ki | = | 154.0 | nM | 6.81 | Binding affinity for Opioid receptor mu 1 was determined by inhibition of bindin... | 10479286 |
| Kappa-type opioid receptor | Ki | = | 677.0 | nM | 6.17 | Binding affinity for Opioid receptor kappa 1 was determined by inhibition of bin... | 10479286 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10479286 | 10.1021/jm990039i | Delta-type opioid receptor | 1 |
| 10479286 | 10.1021/jm990039i | Mu-type opioid receptor | 1 |
| 10479286 | 10.1021/jm990039i | Kappa-type opioid receptor | 1 |
| 10479286 | 10.1021/jm990039i | Mus musculus | 1 |
| 10479286 | 10.1021/jm990039i | Cavia porcellus | 1 |
| 10479286 | 10.1021/jm990039i | Opioid receptors; mu & delta | 1 |
| 10479286 | 10.1021/jm990039i | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine